Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22-May-2018 | /Suggested_Synthesis_Theosilane T3_with_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1383.71078202; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane T4 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1453.50990395; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane T2_reactionH2O_with_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1232.21884147; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane I3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1209.32696902; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ NButylamine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -212.42256222; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane I2_without_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1209.24759242; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane H2AlCl | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -703.863428298; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane Theosilane | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -750.880122136; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane I2_with_NMe3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1383.72687964; Eh | ||||
| 22-May-2018 | /Suggested_Synthesis_Theosilane PhCl2SiSiCl2Ph | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -2883.30497011; Eh |
Results 1701-1710 of 12842 (Search time: 0.004 seconds).
Discover
Subject
- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
- next >
Calculation type